ethyl 2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetate

• ChemBase ID: 216799
• Molecular Formular: C22H16N2O4
• Molecular Mass: 372.37344
• Monoisotopic Mass: 372.111007
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OCC)ccn4)cccc3
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C22H16N2O4/c1-2-27-19(25)12-28-13-7-8-18-17(11-13)15-9-10-23-20-14-5-3-4-6-16(14)22(26)24(18)21(15)20/h3-11H,2,12H2,1H3
• InChIKey: XFTMQAUIURZSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetate
• IUPAC Traditional name: ethyl 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetate

Database IDs

• PubChem SID: 164272709
• PubChem CID: 8016361

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9271944
• LogD (pH = 7.4): 2.9300048
• Log P: 2.9300408
• Molar Refractivity: 102.0278 cm^3
• Polarizability: 43.102703 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds